Details of the Drug

General Information of Drug (ID: DMXF32O)

Drug Name
PMID21823616C22
Synonyms ILK-IN-1; OSU-T315; 1333146-24-9; GTPL8116; BCP23690; ZINC72120050; BDBM50353484; AKOS030257532; CS-4936; HY-18676; SC-98385
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 533.6
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H30F3N5O
IUPAC Name
N-methyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
Canonical SMILES
CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)N5CCNCC5
InChI
InChI=1S/C30H30F3N5O/c1-34-29(39)15-10-25-20-28(38(36-25)27-13-11-26(12-14-27)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-9,11-14,20,35H,10,15-19H2,1H3,(H,34,39)
InChIKey
GHBUPSVATJKTRR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
51051074
ChEBI ID
CHEMBL1830587
TTD ID
D01CTM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin-linked protein kinase 1 (ILK) TT7ALZG ILK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Integrin-linked kinase overexpression and its oncogenic role in promoting tumorigenicity of hepatocellular carcinoma. PLoS One. 2011 Feb 9;6(2):e16984.
2 Identification and characterization of a novel integrin-linked kinase inhibitor. J Med Chem. 2011 Sep 22;54(18):6364-74.